data_A1AL1
# 
_chem_comp.id                                    A1AL1 
_chem_comp.name                                  "7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 Cl N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-10 
_chem_comp.pdbx_modified_date                    2024-05-10 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        380.892 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AL1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7H06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1AL1 N1  N1  N  0 1 Y N N N N N 4.270  -15.169 15.938 -3.137 -1.453 0.608  N1  A1AL1 1  
A1AL1 N3  N2  N  0 1 N N N N N N 8.276  -16.036 16.441 -6.263 1.143  1.025  N3  A1AL1 2  
A1AL1 C4  C1  C  0 1 Y N N N N N 4.661  -15.815 17.061 -2.961 -0.207 0.174  C4  A1AL1 3  
A1AL1 C5  C2  C  0 1 Y N N N N N 5.248  -14.894 15.062 -4.279 -1.825 1.150  C5  A1AL1 4  
A1AL1 C6  C3  C  0 1 Y N N N N N 6.967  -15.801 16.295 -5.194 0.272  0.877  C6  A1AL1 5  
A1AL1 C7  C4  C  0 1 Y N N N N N 6.008  -16.107 17.289 -4.004 0.706  0.299  C7  A1AL1 6  
A1AL1 C8  C5  C  0 1 Y N N N N N 2.285  -14.517 19.012 0.654  -0.064 -0.567 C8  A1AL1 7  
A1AL1 C10 C6  C  0 1 Y N N N N N 1.761  -12.213 19.500 1.985  1.767  -1.330 C10 A1AL1 8  
A1AL1 C13 C7  C  0 1 Y N N N N N 2.745  -14.659 20.318 1.753  -0.569 0.096  C13 A1AL1 9  
A1AL1 C15 C8  C  0 1 N N N N N N 3.136  -11.157 22.871 5.367  1.809  0.311  C15 A1AL1 10 
A1AL1 O1  O1  O  0 1 N N N N N N 2.940  -15.000 23.362 4.041  -0.254 2.316  O1  A1AL1 11 
A1AL1 S   S1  S  0 1 N N N N N N 3.492  -13.823 22.761 4.319  -0.594 0.965  S   A1AL1 12 
A1AL1 O   O2  O  0 1 N N N N N N 4.921  -13.805 22.544 4.373  -1.950 0.545  O   A1AL1 13 
A1AL1 C14 C9  C  0 1 N N N N N N 3.018  -12.423 23.708 5.763  0.326  0.356  C14 A1AL1 14 
A1AL1 C16 C10 C  0 1 N N N N N N 2.111  -11.137 21.733 4.381  2.026  -0.824 C16 A1AL1 15 
A1AL1 C11 C11 C  0 1 Y N N N N N 2.214  -12.325 20.810 3.102  1.258  -0.669 C11 A1AL1 16 
A1AL1 C9  C12 C  0 1 Y N N N N N 1.798  -13.273 18.617 0.773  1.114  -1.280 C9  A1AL1 17 
A1AL1 C12 C13 C  0 1 Y N N N N N 2.734  -13.575 21.192 2.971  0.094  0.054  C12 A1AL1 18 
A1AL1 C3  C14 C  0 1 N N S N N N 2.366  -15.671 18.034 -0.664 -0.794 -0.520 C3  A1AL1 19 
A1AL1 C1  C15 C  0 1 N N N N N N 1.375  -16.800 18.367 -0.845 -1.602 -1.807 C1  A1AL1 20 
A1AL1 C2  C16 C  0 1 N N N N N N 1.411  -17.904 17.295 0.294  -2.615 -1.938 C2  A1AL1 21 
A1AL1 C   C17 C  0 1 N N N N N N -0.050 -16.270 18.542 -2.183 -2.343 -1.759 C   A1AL1 22 
A1AL1 N   N3  N  0 1 N N N N N N 3.714  -16.222 17.935 -1.755 0.176  -0.394 N   A1AL1 23 
A1AL1 CL  CL1 CL 0 0 N N N N N N 6.530  -16.811 18.789 -3.826 2.343  -0.252 CL  A1AL1 24 
A1AL1 N2  N4  N  0 1 Y N N N N N 6.549  -15.188 15.158 -5.290 -0.992 1.286  N2  A1AL1 25 
A1AL1 H10 H1  H  0 1 N N N N N N 8.767  -15.701 15.637 -6.185 2.062  0.724  H10 A1AL1 26 
A1AL1 H11 H2  H  0 1 N N N N N N 8.610  -15.564 17.257 -7.089 0.833  1.428  H11 A1AL1 27 
A1AL1 H9  H3  H  0 1 N N N N N N 4.947  -14.369 14.167 -4.390 -2.844 1.492  H9  A1AL1 28 
A1AL1 H13 H4  H  0 1 N N N N N N 1.367  -11.266 19.163 2.072  2.688  -1.888 H13 A1AL1 29 
A1AL1 H14 H5  H  0 1 N N N N N N 3.113  -15.617 20.656 1.665  -1.489 0.655  H14 A1AL1 30 
A1AL1 H17 H6  H  0 1 N N N N N N 2.968  -10.284 23.518 4.903  2.092  1.255  H17 A1AL1 31 
A1AL1 H18 H7  H  0 1 N N N N N N 4.147  -11.106 22.442 6.255  2.419  0.144  H18 A1AL1 32 
A1AL1 H16 H8  H  0 1 N N N N N N 1.976  -12.544 24.039 6.029  -0.018 -0.643 H16 A1AL1 33 
A1AL1 H15 H9  H  0 1 N N N N N N 3.674  -12.340 24.587 6.605  0.187  1.035  H15 A1AL1 34 
A1AL1 H19 H10 H  0 1 N N N N N N 1.103  -11.124 22.173 4.145  3.088  -0.882 H19 A1AL1 35 
A1AL1 H20 H11 H  0 1 N N N N N N 2.265  -10.222 21.142 4.855  1.724  -1.758 H20 A1AL1 36 
A1AL1 H12 H12 H  0 1 N N N N N N 1.444  -13.136 17.606 -0.082 1.522  -1.798 H12 A1AL1 37 
A1AL1 H   H13 H  0 1 N N N N N N 2.087  -15.280 17.044 -0.675 -1.467 0.337  H   A1AL1 38 
A1AL1 H4  H14 H  0 1 N N N N N N 1.687  -17.249 19.321 -0.833 -0.928 -2.664 H4  A1AL1 39 
A1AL1 H5  H15 H  0 1 N N N N N N 2.441  -18.273 17.182 0.282  -3.288 -1.081 H5  A1AL1 40 
A1AL1 H7  H16 H  0 1 N N N N N N 0.756  -18.733 17.601 0.165  -3.190 -2.855 H7  A1AL1 41 
A1AL1 H6  H17 H  0 1 N N N N N N 1.061  -17.495 16.336 1.247  -2.087 -1.972 H6  A1AL1 42 
A1AL1 H1  H18 H  0 1 N N N N N N -0.057 -15.483 19.311 -2.995 -1.621 -1.665 H1  A1AL1 43 
A1AL1 H2  H19 H  0 1 N N N N N N -0.406 -15.854 17.588 -2.312 -2.918 -2.675 H2  A1AL1 44 
A1AL1 H3  H20 H  0 1 N N N N N N -0.711 -17.092 18.853 -2.195 -3.016 -0.902 H3  A1AL1 45 
A1AL1 H8  H21 H  0 1 N N N N N N 4.118  -16.098 18.841 -1.634 1.085  -0.709 H8  A1AL1 46 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1AL1 C   C1  SING N N 1  
A1AL1 C2  C1  SING N N 2  
A1AL1 C1  C3  SING N N 3  
A1AL1 N   C3  SING N N 4  
A1AL1 C4  N   SING N N 5  
A1AL1 C4  N1  DOUB Y N 6  
A1AL1 N1  C5  SING Y N 7  
A1AL1 C5  N2  DOUB Y N 8  
A1AL1 N2  C6  SING Y N 9  
A1AL1 N3  C6  SING N N 10 
A1AL1 C6  C7  DOUB Y N 11 
A1AL1 C7  C4  SING Y N 12 
A1AL1 CL  C7  SING N N 13 
A1AL1 C3  C8  SING N N 14 
A1AL1 C8  C9  DOUB Y N 15 
A1AL1 C9  C10 SING Y N 16 
A1AL1 C10 C11 DOUB Y N 17 
A1AL1 C11 C12 SING Y N 18 
A1AL1 C13 C12 DOUB Y N 19 
A1AL1 C8  C13 SING Y N 20 
A1AL1 C12 S   SING N N 21 
A1AL1 O   S   DOUB N N 22 
A1AL1 S   O1  DOUB N N 23 
A1AL1 C14 S   SING N N 24 
A1AL1 C15 C14 SING N N 25 
A1AL1 C16 C15 SING N N 26 
A1AL1 C11 C16 SING N N 27 
A1AL1 N3  H10 SING N N 28 
A1AL1 N3  H11 SING N N 29 
A1AL1 C5  H9  SING N N 30 
A1AL1 C10 H13 SING N N 31 
A1AL1 C13 H14 SING N N 32 
A1AL1 C15 H17 SING N N 33 
A1AL1 C15 H18 SING N N 34 
A1AL1 C14 H16 SING N N 35 
A1AL1 C14 H15 SING N N 36 
A1AL1 C16 H19 SING N N 37 
A1AL1 C16 H20 SING N N 38 
A1AL1 C9  H12 SING N N 39 
A1AL1 C3  H   SING N N 40 
A1AL1 C1  H4  SING N N 41 
A1AL1 C2  H5  SING N N 42 
A1AL1 C2  H7  SING N N 43 
A1AL1 C2  H6  SING N N 44 
A1AL1 C   H1  SING N N 45 
A1AL1 C   H2  SING N N 46 
A1AL1 C   H3  SING N N 47 
A1AL1 N   H8  SING N N 48 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1AL1 SMILES           ACDLabs              12.01 "CC(C)C(Nc1ncnc(N)c1Cl)c1ccc2CCCS(=O)(=O)c2c1"                                                                                                               
A1AL1 InChI            InChI                1.06  "InChI=1S/C17H21ClN4O2S/c1-10(2)15(22-17-14(18)16(19)20-9-21-17)12-6-5-11-4-3-7-25(23,24)13(11)8-12/h5-6,8-10,15H,3-4,7H2,1-2H3,(H3,19,20,21,22)/t15-/m0/s1" 
A1AL1 InChIKey         InChI                1.06  JQPBTWZBAYATTH-HNNXBMFYSA-N                                                                                                                                  
A1AL1 SMILES_CANONICAL CACTVS               3.385 "CC(C)[C@H](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2"                                                                                                         
A1AL1 SMILES           CACTVS               3.385 "CC(C)[CH](Nc1ncnc(N)c1Cl)c2ccc3CCC[S](=O)(=O)c3c2"                                                                                                          
A1AL1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl"                                                                                                      
A1AL1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c(c(ncn3)N)Cl"                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AL1 "SYSTEMATIC NAME" ACDLabs              12.01 "7-{(1S)-1-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-methylpropyl}-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione"            
A1AL1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}4-[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]-5-chloranyl-pyrimidine-4,6-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AL1 "Create component" 2024-04-10 RCSB 
A1AL1 "Initial release"  2024-05-15 RCSB 
# 
